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Atomistic simulation of thermoelectric properties in cove-edged graphene nanoribbons

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成果类型:
期刊论文
作者:
Xie, Zhong-Xiang*;Chen, Xue-Kun;Yu, Xia;Deng, Yuan-Xiang;Zhang, Yong;...
通讯作者:
Xie, Zhong-Xiang;Jia, PZ
作者机构:
[Xie, Zhong-Xiang; Jia, Pin-Zhen; Xie, ZX; Deng, Yuan-Xiang; Jia, PZ; Yu, Xia; Zhang, Yong] Hunan Inst Technol, Sch Sci, Hengyang 421002, Peoples R China.
[Chen, Xue-Kun] Univ South China, Sch Math & Phys, Hengyang 421001, Peoples R China.
[Zhou, Wu-Xing] Hunan Univ Sci & Technol, Sch Mat Sci & Engn, Xiangtan 411201, Peoples R China.
通讯机构:
[Xie, ZX; Jia, PZ ] H
Hunan Inst Technol, Sch Sci, Hengyang 421002, Peoples R China.
语种:
英文
期刊:
Journal of Applied Physics
ISSN:
0021-8979
年:
2024
卷:
135
期:
2
页码:
024302
基金类别:
National Natural Science Foundation of China10.13039/501100001809 [12074115]; National Natural Science Foundation of China (NNSFC) [2021GK2003]; Key Research Development Program of Hunan Province [2021JJ30202, 2021JJ30203, 2022JJ30222]; Natural Science Foundation of Hunan Province [23A0624]; Scientific Research Project of Hunan Provincial Education Department
机构署名:
本校为其他机构
院系归属:
数理学院
摘要:
We present an atomistic simulation of thermoelectric properties in cove-edged graphene nanoribbons (CGNRs) via the nonequilibrium Green's function. Different from gapless zigzag graphene nanoribbons (ZGNRs), CGNRs exhibit a noticeable bandgap. Such a bandgap can be modulated by varying three structural parameters (namely, the width N, the distance between adjacent coves m, as well as the shortest offset n) of CGNRs, which can give rise to the transition from semiconducting to semi-metallic. Due to the less dispersive phonon bands and the decrease in the number of phonon channels of CGNRs, they...

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